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BioLiP

PDB CCD ID: H3S
Number of entries in BioLiP: 0
Chemical formula: C12 H16 N O16 S2
InChI: InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
InChIKey: GSYQGRODWXMUOO-GYBHJADLSA-K
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](O)[CH](N[S]([O-])(=O)=O)[CH](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O[S]([O-])(=O)=O)C([O-])=O
OpenEye OEToolkits 1.5.0C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-]
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](N[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O
ACDLabs 10.04[O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(OC(O)C(NS([O-])(=O)=O)C1O)CO)C([O-])=O
OpenEye OEToolkits 1.5.0C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-]
Name:HEPARIN DISACCHARIDE III-S
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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